4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine

C8H11N5O2 — CID 80826806

IUPAC4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
SMILESCC1CC1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O2/c1-4-2-5(4)12-8-6(13(14)15)7(9)10-3-11-8/h3-5H,2H2,1H3,(H3,9,10,11,12)
InChIKeyRVTPATKTHQNQMF-UHFFFAOYSA-N
MW209.21 g/mol
LogP0.79
Rot. Bonds3

About 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine

4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80826806) has the molecular formula C8H11N5O2 and a molecular weight of 209.21 g/mol. Its IUPAC name is 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80826806
Molecular FormulaC8H11N5O2
Molecular Weight209.21 g/mol
Exact Mass209.09
IUPAC Name4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
SMILESCC1CC1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O2/c1-4-2-5(4)12-8-6(13(14)15)7(9)10-3-11-8/h3-5H,2H2,1H3,(H3,9,10,11,12)
InChIKeyRVTPATKTHQNQMF-UHFFFAOYSA-N
XLogP0.79
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine
CID 114122156
(1R,2S,3R,5R)-3-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10265938
4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 80805623
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
6-chloro-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 62101023
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine (CID 80826806) is 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine is CC1CC1Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is RVTPATKTHQNQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2/c1-4-2-5(4)12-8-6(13(14)15)7(9)10-3-11-8/h3-5H,2H2,1H3,(H3,9,10,11,12).
What are the key properties of 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 209.21 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80826806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).